(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 456764
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)c2ccc(cc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H28N2O2/c1-17-3-8-20(9-4-17)23(26)25-15-19-5-10-21(25)16-24(14-19)13-18-6-11-22(27-2)12-7-18/h3-4,6-9,11-12,19,21H,5,10,13-16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: UNIVURMJMUVUQS-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-(4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2551214
• LogD (pH = 7.4): 3.023908
• Log P: 3.7686672
• 摩尔折射率: 108.9183 cm^3
• 极化性: 41.844193 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.42
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4